N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide

C30H31ClFN3O2 — CID 69146086

IUPACN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C30H31ClFN3O2/c31-25-12-7-13-26(32)29(25)30(37)35-19-23-17-34(18-24(23)20-35)15-14-27(22-10-5-2-6-11-22)33-28(36)16-21-8-3-1-4-9-21/h1-13,23-24,27H,14-20H2,(H,33,36)/t23-,24?,27?/m0/s1
InChIKeyTUCKIAIWMDLPHD-HVNPKJTBSA-N
MW520.05 g/mol
LogP4.97
Rot. Bonds8

About N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide

N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide (PubChem CID 69146086) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
PubChem CID69146086
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC NameN-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C30H31ClFN3O2/c31-25-12-7-13-26(32)29(25)30(37)35-19-23-17-34(18-24(23)20-35)15-14-27(22-10-5-2-6-11-22)33-28(36)16-21-8-3-1-4-9-21/h1-13,23-24,27H,14-20H2,(H,33,36)/t23-,24?,27?/m0/s1
InChIKeyTUCKIAIWMDLPHD-HVNPKJTBSA-N
XLogP4.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide with MolForge

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Related Compounds

4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
CID 69148907
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methoxyacetamide
CID 69148945
N-[3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 21076237
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148459
3-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1,1-di(propan-2-yl)urea
CID 69148461
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylpropanamide
CID 69147061
3-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-1-benzyl-1-methylurea
CID 69147208
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]pyridine-4-carboxamide
CID 69147891
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methylbenzamide
CID 69149143
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]morpholine-4-carboxamide
CID 91244723
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxybenzamide
CID 69146804

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide?
The IUPAC name of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide (CID 69146086) is N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(CCN1CC2CN(C(=O)c3c(F)cccc3Cl)C[C@@H]2C1)c1ccccc1.
What is the InChIKey of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide?
The InChIKey is TUCKIAIWMDLPHD-HVNPKJTBSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c31-25-12-7-13-26(32)29(25)30(37)35-19-23-17-34(18-24(23)20-35)15-14-27(22-10-5-2-6-11-22)33-28(36)16-21-8-3-1-4-9-21/h1-13,23-24,27H,14-20H2,(H,33,36)/t23-,24?,27?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide?
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide has a molecular weight of 520.05 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide is sourced from PubChem (CID 69146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).